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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
R01 R01 '(4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1' non-polymer 49 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R01
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
R01 BR27 BR BR 0.000 0.000 0.000 0.000
R01 C4G C CR6 0.000 -1.739 -0.045 0.742
R01 C3G C CR16 0.000 -1.902 -0.011 2.116
R01 H12 H H 0.000 -1.035 0.043 2.762
R01 C2G C CR16 0.000 -3.167 -0.045 2.664
R01 H13 H H 0.000 -3.294 -0.018 3.739
R01 C5G C CR16 0.000 -2.843 -0.114 -0.092
R01 H10 H H 0.000 -2.708 -0.137 -1.166
R01 C6G C CR16 0.000 -4.113 -0.154 0.443
R01 H9 H H 0.000 -4.975 -0.217 -0.210
R01 C1G C CR6 0.000 -4.285 -0.114 1.828
R01 C1 C C 0.000 -5.643 -0.151 2.408
R01 O2 O O 0.000 -5.788 -0.260 3.610
R01 C4A C CR6 0.000 -6.824 -0.055 1.528
R01 C5A C CR16 0.000 -6.774 0.730 0.373
R01 H2 H H 0.000 -5.870 1.272 0.125
R01 C6A C CR16 0.000 -7.874 0.815 -0.449
R01 H3 H H 0.000 -7.832 1.417 -1.349
R01 C1A C CR6 0.000 -9.043 0.126 -0.124
R01 C2A C CR16 0.000 -9.094 -0.659 1.028
R01 H5 H H 0.000 -10.001 -1.197 1.277
R01 C3A C CR16 0.000 -7.994 -0.750 1.848
R01 H6 H H 0.000 -8.034 -1.360 2.742
R01 C1B C CR6 0.000 -10.229 0.223 -1.009
R01 C2B C CR16 0.000 -10.572 1.444 -1.587
R01 H15 H H 0.000 -9.972 2.325 -1.392
R01 C6B C CR16 0.000 -11.006 -0.906 -1.263
R01 H19 H H 0.000 -10.742 -1.858 -0.819
R01 C5B C CR16 0.000 -12.111 -0.808 -2.083
R01 H18 H H 0.000 -12.720 -1.683 -2.275
R01 C4B C CR6 0.000 -12.444 0.403 -2.659
R01 C3B C CR16 0.000 -11.677 1.528 -2.410
R01 H16 H H 0.000 -11.945 2.475 -2.861
R01 C1C C CH2 0.000 -13.650 0.502 -3.558
R01 H201 H H 0.000 -14.076 1.505 -3.486
R01 H202 H H 0.000 -14.397 -0.232 -3.247
R01 N1D N NT 0.000 -13.249 0.237 -4.945
R01 C1F C CH3 0.000 -12.830 -1.169 -5.002
R01 H273 H H 0.000 -13.601 -1.783 -4.616
R01 H272 H H 0.000 -12.633 -1.438 -6.007
R01 H271 H H 0.000 -11.952 -1.298 -4.423
R01 C1E C CH2 0.000 -14.465 0.349 -5.764
R01 H251 H H 0.000 -14.880 1.354 -5.663
R01 H252 H H 0.000 -15.201 -0.383 -5.424
R01 C2E C C1 0.000 -14.123 0.086 -7.207
R01 H26 H H 0.000 -13.408 0.713 -7.714
R01 C3E C C2 0.000 -14.695 -0.904 -7.847
R01 H292 H H 0.000 -15.407 -1.528 -7.338
R01 H291 H H 0.000 -14.449 -1.089 -8.877
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
R01 BR27 n/a C4G START
R01 C4G BR27 C5G .
R01 C3G C4G C2G .
R01 H12 C3G . .
R01 C2G C3G H13 .
R01 H13 C2G . .
R01 C5G C4G C6G .
R01 H10 C5G . .
R01 C6G C5G C1G .
R01 H9 C6G . .
R01 C1G C6G C1 .
R01 C1 C1G C4A .
R01 O2 C1 . .
R01 C4A C1 C5A .
R01 C5A C4A C6A .
R01 H2 C5A . .
R01 C6A C5A C1A .
R01 H3 C6A . .
R01 C1A C6A C1B .
R01 C2A C1A C3A .
R01 H5 C2A . .
R01 C3A C2A H6 .
R01 H6 C3A . .
R01 C1B C1A C6B .
R01 C2B C1B H15 .
R01 H15 C2B . .
R01 C6B C1B C5B .
R01 H19 C6B . .
R01 C5B C6B C4B .
R01 H18 C5B . .
R01 C4B C5B C1C .
R01 C3B C4B H16 .
R01 H16 C3B . .
R01 C1C C4B N1D .
R01 H201 C1C . .
R01 H202 C1C . .
R01 N1D C1C C1E .
R01 C1F N1D H271 .
R01 H273 C1F . .
R01 H272 C1F . .
R01 H271 C1F . .
R01 C1E N1D C2E .
R01 H251 C1E . .
R01 H252 C1E . .
R01 C2E C1E C3E .
R01 H26 C2E . .
R01 C3E C2E H291 .
R01 H292 C3E . .
R01 H291 C3E . END
R01 C1G C2G . ADD
R01 C4A C3A . ADD
R01 C2B C3B . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
R01 C1 C1G single 1.500 0.020
R01 C1G C2G double 1.390 0.020
R01 C1G C6G single 1.390 0.020
R01 O2 C1 double 1.220 0.020
R01 C4A C1 single 1.500 0.020
R01 C4A C3A double 1.390 0.020
R01 C5A C4A single 1.390 0.020
R01 C3A C2A single 1.390 0.020
R01 H6 C3A single 1.083 0.020
R01 C2A C1A double 1.390 0.020
R01 H5 C2A single 1.083 0.020
R01 C1A C6A single 1.390 0.020
R01 C1B C1A single 1.487 0.020
R01 C2B C3B double 1.390 0.020
R01 C2B C1B single 1.390 0.020
R01 H15 C2B single 1.083 0.020
R01 C3B C4B single 1.390 0.020
R01 H16 C3B single 1.083 0.020
R01 C1C C4B single 1.511 0.020
R01 C4B C5B double 1.390 0.020
R01 N1D C1C single 1.469 0.020
R01 H201 C1C single 1.092 0.020
R01 H202 C1C single 1.092 0.020
R01 C5B C6B single 1.390 0.020
R01 H18 C5B single 1.083 0.020
R01 C6B C1B double 1.390 0.020
R01 H19 C6B single 1.083 0.020
R01 C1F N1D single 1.469 0.020
R01 C1E N1D single 1.469 0.020
R01 H271 C1F single 1.059 0.020
R01 H272 C1F single 1.059 0.020
R01 H273 C1F single 1.059 0.020
R01 C2E C1E single 1.510 0.020
R01 H251 C1E single 1.092 0.020
R01 H252 C1E single 1.092 0.020
R01 C3E C2E double 1.320 0.020
R01 H26 C2E single 1.077 0.020
R01 H291 C3E single 1.077 0.020
R01 H292 C3E single 1.077 0.020
R01 C6A C5A double 1.390 0.020
R01 H3 C6A single 1.083 0.020
R01 H2 C5A single 1.083 0.020
R01 C2G C3G single 1.390 0.020
R01 H13 C2G single 1.083 0.020
R01 C3G C4G double 1.390 0.020
R01 H12 C3G single 1.083 0.020
R01 C4G BR27 single 1.890 0.020
R01 C5G C4G single 1.390 0.020
R01 C6G C5G double 1.390 0.020
R01 H10 C5G single 1.083 0.020
R01 H9 C6G single 1.083 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
R01 BR27 C4G C3G 120.000 3.000
R01 BR27 C4G C5G 120.000 3.000
R01 C3G C4G C5G 120.000 3.000
R01 C4G C3G H12 120.000 3.000
R01 C4G C3G C2G 120.000 3.000
R01 H12 C3G C2G 120.000 3.000
R01 C3G C2G H13 120.000 3.000
R01 C3G C2G C1G 120.000 3.000
R01 H13 C2G C1G 120.000 3.000
R01 C4G C5G H10 120.000 3.000
R01 C4G C5G C6G 120.000 3.000
R01 H10 C5G C6G 120.000 3.000
R01 C5G C6G H9 120.000 3.000
R01 C5G C6G C1G 120.000 3.000
R01 H9 C6G C1G 120.000 3.000
R01 C6G C1G C1 120.000 3.000
R01 C6G C1G C2G 120.000 3.000
R01 C1 C1G C2G 120.000 3.000
R01 C1G C1 O2 120.500 3.000
R01 C1G C1 C4A 120.000 3.000
R01 O2 C1 C4A 120.500 3.000
R01 C1 C4A C5A 120.000 3.000
R01 C1 C4A C3A 120.000 3.000
R01 C5A C4A C3A 120.000 3.000
R01 C4A C5A H2 120.000 3.000
R01 C4A C5A C6A 120.000 3.000
R01 H2 C5A C6A 120.000 3.000
R01 C5A C6A H3 120.000 3.000
R01 C5A C6A C1A 120.000 3.000
R01 H3 C6A C1A 120.000 3.000
R01 C6A C1A C2A 120.000 3.000
R01 C6A C1A C1B 120.000 3.000
R01 C2A C1A C1B 120.000 3.000
R01 C1A C2A H5 120.000 3.000
R01 C1A C2A C3A 120.000 3.000
R01 H5 C2A C3A 120.000 3.000
R01 C2A C3A H6 120.000 3.000
R01 C2A C3A C4A 120.000 3.000
R01 H6 C3A C4A 120.000 3.000
R01 C1A C1B C2B 120.000 3.000
R01 C1A C1B C6B 120.000 3.000
R01 C2B C1B C6B 120.000 3.000
R01 C1B C2B H15 120.000 3.000
R01 C1B C2B C3B 120.000 3.000
R01 H15 C2B C3B 120.000 3.000
R01 C1B C6B H19 120.000 3.000
R01 C1B C6B C5B 120.000 3.000
R01 H19 C6B C5B 120.000 3.000
R01 C6B C5B H18 120.000 3.000
R01 C6B C5B C4B 120.000 3.000
R01 H18 C5B C4B 120.000 3.000
R01 C5B C4B C3B 120.000 3.000
R01 C5B C4B C1C 120.000 3.000
R01 C3B C4B C1C 120.000 3.000
R01 C4B C3B H16 120.000 3.000
R01 C4B C3B C2B 120.000 3.000
R01 H16 C3B C2B 120.000 3.000
R01 C4B C1C H201 109.470 3.000
R01 C4B C1C H202 109.470 3.000
R01 C4B C1C N1D 109.500 3.000
R01 H201 C1C H202 107.900 3.000
R01 H201 C1C N1D 109.470 3.000
R01 H202 C1C N1D 109.470 3.000
R01 C1C N1D C1F 109.470 3.000
R01 C1C N1D C1E 109.470 3.000
R01 C1F N1D C1E 109.470 3.000
R01 N1D C1F H273 109.470 3.000
R01 N1D C1F H272 109.470 3.000
R01 N1D C1F H271 109.470 3.000
R01 H273 C1F H272 109.470 3.000
R01 H273 C1F H271 109.470 3.000
R01 H272 C1F H271 109.470 3.000
R01 N1D C1E H251 109.470 3.000
R01 N1D C1E H252 109.470 3.000
R01 N1D C1E C2E 109.500 3.000
R01 H251 C1E H252 107.900 3.000
R01 H251 C1E C2E 109.470 3.000
R01 H252 C1E C2E 109.470 3.000
R01 C1E C2E H26 120.000 3.000
R01 C1E C2E C3E 120.000 3.000
R01 H26 C2E C3E 120.000 3.000
R01 C2E C3E H292 120.000 3.000
R01 C2E C3E H291 120.000 3.000
R01 H292 C3E H291 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
R01 CONST_1 BR27 C4G C3G C2G 180.000 0.000 0
R01 CONST_2 C4G C3G C2G C1G 0.000 0.000 0
R01 CONST_3 BR27 C4G C5G C6G 180.000 0.000 0
R01 CONST_4 C4G C5G C6G C1G 0.000 0.000 0
R01 CONST_5 C5G C6G C1G C1 180.000 0.000 0
R01 CONST_6 C6G C1G C2G C3G 0.000 0.000 0
R01 var_1 C6G C1G C1 C4A -7.919 20.000 1
R01 var_2 C1G C1 C4A C5A -33.919 20.000 1
R01 CONST_7 C1 C4A C3A C2A 180.000 0.000 0
R01 CONST_8 C1 C4A C5A C6A 180.000 0.000 0
R01 CONST_9 C4A C5A C6A C1A 0.000 0.000 0
R01 CONST_10 C5A C6A C1A C1B 180.000 0.000 0
R01 CONST_11 C6A C1A C2A C3A 0.000 0.000 0
R01 CONST_12 C1A C2A C3A C4A 0.000 0.000 0
R01 CONST_13 C6A C1A C1B C6B 180.000 0.000 0
R01 CONST_14 C1A C1B C2B C3B 180.000 0.000 0
R01 CONST_15 C1B C2B C3B C4B 0.000 0.000 0
R01 CONST_16 C1A C1B C6B C5B 180.000 0.000 0
R01 CONST_17 C1B C6B C5B C4B 0.000 0.000 0
R01 CONST_18 C6B C5B C4B C1C 180.000 0.000 0
R01 CONST_19 C5B C4B C3B C2B 0.000 0.000 0
R01 var_3 C5B C4B C1C N1D -90.266 20.000 2
R01 var_4 C4B C1C N1D C1E -179.995 20.000 1
R01 var_5 C1C N1D C1F H271 -66.245 20.000 1
R01 var_6 C1C N1D C1E C2E 179.998 20.000 1
R01 var_7 N1D C1E C2E C3E 120.042 20.000 1
R01 CONST_20 C1E C2E C3E H291 179.978 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
R01 chir_01 N1D C1C C1F C1E negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
R01 plan-1 C1G 0.020
R01 plan-1 C1 0.020
R01 plan-1 C2G 0.020
R01 plan-1 C6G 0.020
R01 plan-1 C3G 0.020
R01 plan-1 C4G 0.020
R01 plan-1 C5G 0.020
R01 plan-1 H13 0.020
R01 plan-1 H12 0.020
R01 plan-1 BR27 0.020
R01 plan-1 H10 0.020
R01 plan-1 H9 0.020
R01 plan-2 C1 0.020
R01 plan-2 C1G 0.020
R01 plan-2 O2 0.020
R01 plan-2 C4A 0.020
R01 plan-3 C4A 0.020
R01 plan-3 C1 0.020
R01 plan-3 C3A 0.020
R01 plan-3 C5A 0.020
R01 plan-3 C2A 0.020
R01 plan-3 C1A 0.020
R01 plan-3 C6A 0.020
R01 plan-3 H6 0.020
R01 plan-3 H5 0.020
R01 plan-3 C1B 0.020
R01 plan-3 H3 0.020
R01 plan-3 H2 0.020
R01 plan-4 C2B 0.020
R01 plan-4 C3B 0.020
R01 plan-4 C1B 0.020
R01 plan-4 H15 0.020
R01 plan-4 C4B 0.020
R01 plan-4 C5B 0.020
R01 plan-4 C6B 0.020
R01 plan-4 H16 0.020
R01 plan-4 C1C 0.020
R01 plan-4 H18 0.020
R01 plan-4 H19 0.020
R01 plan-4 C1A 0.020
R01 plan-5 C2E 0.020
R01 plan-5 C1E 0.020
R01 plan-5 C3E 0.020
R01 plan-5 H26 0.020
R01 plan-5 H291 0.020
R01 plan-5 H292 0.020
# ------------------------------------------------------
|
